Flupyrimin_CONF30_octanol

Title:	Flupyrimin_CONF30_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/352767
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C13H9ClF3N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

30
Flupyrimin_CONF30_octanol
Cl	4.078618	3.415090	1.397419
F	-0.232825	-4.811988	0.288581
F	0.913398	-3.074483	0.838845
F	0.533868	-3.505432	-1.239194
O	-2.343675	-3.267979	0.308149
N	-1.574023	0.718387	-0.774824
N	-1.020597	-1.432224	-0.241947
N	2.317247	1.552283	0.969335
C	-0.344939	0.801578	-1.580924
C	0.769479	1.495278	-0.851939
C	-1.909145	-0.448666	-0.139643
C	-2.330225	1.835155	-0.691493
C	-3.119837	-0.439123	0.593702
C	1.293469	2.692061	-1.324537
C	-3.487280	1.866248	0.022385
C	-3.881447	0.693633	0.679217
C	1.330050	0.965497	0.304312
C	2.331290	3.307146	-0.647038
C	2.789685	2.681121	0.499293
C	-1.294786	-2.698226	0.049839
C	-0.007332	-3.537184	-0.015819
H	-0.592704	1.343762	-2.492257
H	-0.060391	-0.207780	-1.861978
H	-1.959118	2.696557	-1.228678
H	-3.423991	-1.336234	1.106943
H	0.898452	3.144909	-2.225342
H	-4.069540	2.773876	0.068123
H	0.977392	0.024616	0.710530
H	-4.793546	0.678835	1.261335
H	2.760448	4.234937	-0.997201

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C19	1.733981
F2	C21	1.329899
F3	C21	1.338763
F4	C21	1.338115
O5	C20	1.221274
N6	C12	1.351279
N6	C9	1.472197
N6	C11	1.370319
N7	C20	1.327810
N7	C11	1.329425
N8	C19	1.310882
N8	C17	1.327076
C9	H22	1.088981
C9	H23	1.085708
C9	C10	1.501521
C10	C17	1.389901
C10	C14	1.389318
C11	C13	1.415507
C12	C15	1.359914
C12	H24	1.080880
C13	C16	1.367662
C13	H25	1.077374
C14	C18	1.383621
C14	H26	1.082848
C15	C16	1.400651
C15	H27	1.079309
C16	H29	1.082130
C17	H28	1.083807
C18	C19	1.384236
C18	H30	1.080549
C20	C21	1.538083

Solvation input


CPCM Dielectric	-0.03918216Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.6280
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1500.16601453	Eh
Nuclear Repulsion	1772.25556280	Eh
Electronic Energy	-3272.42157733	Eh
One Electron Energy	-5582.16875302	Eh
Two Electron Energy	2309.74717568	Eh
Potential Energy	-2995.75660292	Eh
Kinetic Energy	1495.59058839	Eh
Virial Ratio	2.00305928
Dispersion correction	-0.013751305	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-16.56109	14.49832	-2.06277
y	18.61749	-13.95916	4.65833
z	-7.19665	5.10381	-2.09283
μ [Debye]			13.99951

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1500.16601453	Eh
Final Single Point Energy	-1500.17976584
CPCM Dielectric	-0.03918216	Eh
Nuclear Repulsion	1772.2555628	Eh
Dispersion correction	-0.013751305	Eh

Report data

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